tert-butyl 3-[4-[[3-[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-2,6-dimethylphenyl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]-2-fluorophenyl]propanoate

C40H42FN3O9S — CID 91237049

IUPACtert-butyl 3-[4-[[3-[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-2,6-dimethylphenyl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]-2-fluorophenyl]propanoate
SMILESCc1cc(OCCn2c(O)ccc2O)cc(C)c1-c1cccc(CN(c2ccc(CCC(=O)OC(C)(C)C)c(F)c2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C40H42FN3O9S/c1-26-21-32(52-20-19-42-36(45)16-17-37(42)46)22-27(2)39(26)30-10-8-9-28(23-30)25-43(54(50,51)35-12-7-6-11-34(35)44(48)49)31-15-13-29(33(41)24-31)14-18-38(47)53-40(3,4)5/h6-13,15-17,21-24,45-46H,14,18-20,25H2,1-5H3
InChIKeyLPNSBCBZGNPBTI-UHFFFAOYSA-N
MW759.85 g/mol
LogP7.98
Rot. Bonds14

About tert-butyl 3-[4-[[3-[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-2,6-dimethylphenyl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]-2-fluorophenyl]propanoate

tert-butyl 3-[4-[[3-[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-2,6-dimethylphenyl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]-2-fluorophenyl]propanoate (PubChem CID 91237049) has the molecular formula C40H42FN3O9S and a molecular weight of 759.85 g/mol. Its IUPAC name is tert-butyl 3-[4-[[3-[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-2,6-dimethylphenyl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]-2-fluorophenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[[3-[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-2,6-dimethylphenyl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]-2-fluorophenyl]propanoate
PubChem CID91237049
Molecular FormulaC40H42FN3O9S
Molecular Weight759.85 g/mol
Exact Mass759.26
IUPAC Nametert-butyl 3-[4-[[3-[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-2,6-dimethylphenyl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]-2-fluorophenyl]propanoate
SMILESCc1cc(OCCn2c(O)ccc2O)cc(C)c1-c1cccc(CN(c2ccc(CCC(=O)OC(C)(C)C)c(F)c2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C40H42FN3O9S/c1-26-21-32(52-20-19-42-36(45)16-17-37(42)46)22-27(2)39(26)30-10-8-9-28(23-30)25-43(54(50,51)35-12-7-6-11-34(35)44(48)49)31-15-13-29(33(41)24-31)14-18-38(47)53-40(3,4)5/h6-13,15-17,21-24,45-46H,14,18-20,25H2,1-5H3
InChIKeyLPNSBCBZGNPBTI-UHFFFAOYSA-N
XLogP7.98
TPSA161.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.85
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[3-[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-2,6-dimethylphenyl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]-2-fluorophenyl]propanoate?
The IUPAC name of tert-butyl 3-[4-[[3-[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-2,6-dimethylphenyl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]-2-fluorophenyl]propanoate (CID 91237049) is tert-butyl 3-[4-[[3-[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-2,6-dimethylphenyl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]-2-fluorophenyl]propanoate.
What is the SMILES notation for tert-butyl 3-[4-[[3-[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-2,6-dimethylphenyl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]-2-fluorophenyl]propanoate?
The canonical SMILES for tert-butyl 3-[4-[[3-[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-2,6-dimethylphenyl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]-2-fluorophenyl]propanoate is Cc1cc(OCCn2c(O)ccc2O)cc(C)c1-c1cccc(CN(c2ccc(CCC(=O)OC(C)(C)C)c(F)c2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of tert-butyl 3-[4-[[3-[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-2,6-dimethylphenyl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]-2-fluorophenyl]propanoate?
The InChIKey is LPNSBCBZGNPBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42FN3O9S/c1-26-21-32(52-20-19-42-36(45)16-17-37(42)46)22-27(2)39(26)30-10-8-9-28(23-30)25-43(54(50,51)35-12-7-6-11-34(35)44(48)49)31-15-13-29(33(41)24-31)14-18-38(47)53-40(3,4)5/h6-13,15-17,21-24,45-46H,14,18-20,25H2,1-5H3.
What are the key properties of tert-butyl 3-[4-[[3-[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-2,6-dimethylphenyl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]-2-fluorophenyl]propanoate?
tert-butyl 3-[4-[[3-[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-2,6-dimethylphenyl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]-2-fluorophenyl]propanoate has a molecular weight of 759.85 g/mol, XLogP of 7.98, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[[3-[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-2,6-dimethylphenyl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]-2-fluorophenyl]propanoate is sourced from PubChem (CID 91237049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).